4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid

C29H28N2O5 — CID 68982209

IUPAC4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(OCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5/c32-26-19-23(16-18-36-25-14-7-13-24(20-25)35-17-8-15-27(33)34)29(31-30-26)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-14,19-20,28H,8,15-18H2,(H,30,32)(H,33,34)
InChIKeyIBAABAQPQFRSCS-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.82
Rot. Bonds12

About 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid

4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid (PubChem CID 68982209) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
PubChem CID68982209
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(OCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28N2O5/c32-26-19-23(16-18-36-25-14-7-13-24(20-25)35-17-8-15-27(33)34)29(31-30-26)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-14,19-20,28H,8,15-18H2,(H,30,32)(H,33,34)
InChIKeyIBAABAQPQFRSCS-UHFFFAOYSA-N
XLogP4.82
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
CID 68982071
3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
CID 91608665
(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
CID 68980712
4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid
CID 68981097
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
9-phenoxynonanoic acid
CID 15887638
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655
4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoic acid
CID 19849120
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid (CID 68982209) is 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(OCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid?
The InChIKey is IBAABAQPQFRSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-26-19-23(16-18-36-25-14-7-13-24(20-25)35-17-8-15-27(33)34)29(31-30-26)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-7,9-14,19-20,28H,8,15-18H2,(H,30,32)(H,33,34).
What are the key properties of 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid?
4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid has a molecular weight of 484.55 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid is sourced from PubChem (CID 68982209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).